| SpectraBase Compound ID | 2bg65cdy1AN |
|---|---|
| InChI | InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3 |
| InChIKey | YXZVCZUDUJEPPK-UHFFFAOYSA-N |
| Mol Weight | 390.6 g/mol |
| Molecular Formula | C25H42O3 |
| Exact Mass | 390.313395 g/mol |
Mass Spectrum (GC)
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| SpectraBase Spectrum ID | 46BK50TEXlg |
|---|---|
| Name | Cholan-24-oic acid, 3-hydroxy-, methyl ester, (3.alpha.,5.beta.)- |
| CAS Registry Number | 5405-42-5 |
| Copyright | Copyright © 2020-2024 John Wiley & Sons, Inc. All Rights Reserved. |
| Formula | C25H42O3 |
| InChI | InChI=1S/C25H42O3/c1-16(5-10-23(27)28-4)20-8-9-21-19-7-6-17-15-18(26)11-13-24(17,2)22(19)12-14-25(20,21)3/h16-22,26H,5-15H2,1-4H3 |
| InChIKey | YXZVCZUDUJEPPK-UHFFFAOYSA-N |
| Molecular Weight | 390.608 g/mol |
| SMILES | OC1CC2C(C3C(C4C(C)(CC3)C(CC4)C(CCC(OC)=O)C)CC2)(C)CC1 |
| SPLASH | splash10-01c0-0097000000-a8c6c935c4a8f8ddb149 |
| Source of Spectrum | KO-9-474-1 |
| Synonyms | Methyl 3-hydroxycholan-24-oate 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoic acid methyl ester 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)valeric acid methyl ester 5.beta.-Cholan-24-oic acid, 3.alpha.-hydroxy-, methyl ester Lithocholic acid, methyl ester Methyl 3.alpha.-hydroxy-5.beta.-cholan-24-oate Methyl 3.alpha.-hydroxy-5.beta.-cholanate Methyl 3.alpha.-hydroxy-5.beta.-cholanoate Methyl 4-(10,13-dimethyl-3-oxidanyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate Methyl 4-(3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoate Methyl isolithocholate EINECS 215-002-9 NSC 63558 NSC 8116 |
| Wiley ID | 1365138 |